Basic information
- CAS
58335-96-9- Standard SMILES
CCCCN1Cc2ccccc2-c2ccccc2C1- InChIKey
DUUCAGQAOMZIGC-UHFFFAOYSA-N- Molecular formula
- C18H21N
- Average molar mass
- 251.4 g/mol
- Monoisotopic mass
- 251.16739967
Names & identifiers
- Preferred name
- 6-Butyl-6,7-dihydro-5H-dibenzo(c,e)azepine
- IUPAC
- 6-butyl-5,7-dihydrobenzo[d][2]benzazepine
- English name
- 6-Butyl-6,7-dihydro-5H-dibenz[c,e]azepine
- Molecular formula
- C18H21N
- Molecular weight
- 251.37
Names & synonyms
58335-96-96-butyl-6,7-dihydro-5h-dibenzo[c,e]azepineDTXSID409739016-Butyl-6,7-dihydro-5H-dibenzo(c,e)azepineRefChem:1073846DTXCID9014013416-butyl-6,7-dihydro-5h-dibenz[c,e]azepine6-Butyl-6,7-dihydro-5H-dibenz(c,e)azepineBRN 0201421Ro 2-32995H-Dibenz(c,e)azepine, 6,7-dihydro-6-butyl-5H-Dibenz(c,e)azepine, 6-butyl-6,7-dihydro-
Show more names
Ro-2-32995H-Dibenz[c,e]azepine, 6-butyl-6,7-dihydro-
DB-318091
Database identifiers
- CAS
58335-96-9- PubChem CID
- 94019
- DTXSID
DTXSID40973901- Nikkaji
- J72.760A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Melting point
- 172 · 172-173 °C (decomp)
- Boiling point
- 380.6 · 380.6±11.0 °C(Predicted)
- Density
- 1.024 · 1.024±0.06 g/cm3(Predicted)
- pka
- 7.68 · 7.68±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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